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3T1

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1O1doub1.21Å1.25Å
C1C2sing1.50Å1.54Å
C3C2sing1.53Å1.53Å
C3C12sing1.51Å1.53Å
C4C3sing1.53Å1.55Å
N5C25sing1.36Å1.36Å
C6C26sing1.38Å1.43ÅAromatic
C7C6doub1.38Å1.41ÅAromatic
C8C7sing1.38Å1.41ÅAromatic
C8C9doub1.38Å1.41ÅAromatic
C9C27sing1.39Å1.42ÅAromatic
N10C11sing1.45Å1.51Å
C11C28sing1.51Å1.54Å
C12C13sing1.38Å1.40ÅAromatic
C12C17doub1.38Å1.40ÅAromatic
C13C14doub1.38Å1.40ÅAromatic
C14C15sing1.38Å1.39ÅAromatic
C16C15doub1.38Å1.39ÅAromatic
C17C16sing1.38Å1.41ÅAromatic
C18C11sing1.51Å1.55Å
C18C19doub1.38Å1.42ÅAromatic
C20C19sing1.38Å1.41ÅAromatic
C20CL1sing1.74Å1.74Å
C21C20doub1.39Å1.43ÅAromatic
O21C21sing1.36Å1.37Å
C22C21sing1.39Å1.40ÅAromatic
C22C23doub1.39Å1.42ÅAromatic
O22C22sing1.36Å1.40Å
O22C24sing1.43Å1.44Å
C23C18sing1.38Å1.41ÅAromatic
C25C4sing1.52Å1.54Å
C25C28doub1.34Å1.41Å
C26N5sing1.39Å1.36Å
C27N10sing1.39Å1.36Å
C27C26doub1.39Å1.40ÅAromatic
C28C1sing1.41Å1.40Å
C2H2sing1.09Å1.10Å
C2H2Asing1.09Å1.10Å
C3H3sing1.09Å1.10Å
C4H4sing1.09Å1.10Å
C4H4Asing1.09Å1.10Å
N5H61sing0.97Å1.00Å
C6H6sing1.08Å1.08Å
C7H7sing1.08Å1.08Å
C8H8sing1.08Å1.08Å
C9H9sing1.08Å1.08Å
N10HN10sing0.97Å1.00Å
C11H11sing1.09Å1.10Å
C13H13sing1.08Å1.08Å
C14H14sing1.08Å1.08Å
C15H15sing1.08Å1.08Å
C16H16sing1.08Å1.08Å
C17H17sing1.08Å1.08Å
C19H19sing1.08Å1.08Å
O21HO21sing0.97Å0.95Å
C23H23sing1.08Å1.08Å
C24H24sing1.09Å1.10Å
C24H24Asing1.09Å1.10Å
C24H24Bsing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
O1C1C2116.7°118.8°
O1C1C28121.2°118.8°
C1C2C3109.5°108.7°
C2C1C28121.4°122.4°
C1C2H2109.4°109.6°
C1C2H2A109.4°109.6°
C2C3C12113.7°109.8°
C2C3C4112.3°107.7°
C3C2H2109.5°109.6°
C3C2H2A109.4°109.8°
C2C3H3106.7°109.8°
C12C3C4110.5°109.8°
C3C12C13122.0°120.0°
C3C12C17117.8°120.0°
C12C3H3106.6°109.8°
C3C4C25109.5°109.9°
C4C3H3106.4°109.9°
C3C4H4109.5°109.4°
C3C4H4A109.5°109.4°
N5C25C4109.2°114.6°
N5C25C28127.1°125.1°
C25N5C26131.7°124.7°
C25N5H61114.2°117.7°
C26C6C7121.0°119.4°
C6C26N5113.3°122.3°
C6C26C27119.7°120.4°
C26C6H6119.5°120.3°
C6C7C8118.3°120.3°
C7C6H6119.5°120.3°
C6C7H7120.8°119.9°
C7C8C9121.3°120.3°
C8C7H7120.9°119.9°
C7C8H8119.4°119.8°
C8C9C27120.1°119.7°
C9C8H8119.4°119.9°
C8C9H9119.9°120.3°
C9C27N10115.5°121.5°
C9C27C26119.6°119.8°
C27C9H9119.9°120.0°
N10C11C28111.5°114.3°
N10C11C18104.6°108.5°
C11N10C27121.1°121.5°
C11N10HN10106.5°119.4°
N10C11H11110.9°108.5°
C28C11C18109.0°108.5°
C11C28C25126.9°125.9°
C11C28C1113.3°113.8°
C28C11H11110.4°108.6°
C13C12C17120.3°120.0°
C12C13C14119.0°120.0°
C12C13H13120.5°120.0°
C12C17C16119.9°120.0°
C12C17H17120.0°120.0°
C13C14C15121.3°120.0°
C14C13H13120.5°120.1°
C13C14H14119.4°120.0°
C14C15C16119.8°120.0°
C15C14H14119.3°120.0°
C14C15H15120.1°119.9°
C15C16C17119.6°120.0°
C16C15H15120.1°120.0°
C15C16H16120.2°120.0°
C17C16H16120.2°120.0°
C16C17H17120.0°120.0°
C11C18C19123.5°120.0°
C11C18C23117.2°119.9°
C18C11H11110.3°108.3°
C18C19C20120.6°120.2°
C19C18C23119.2°120.1°
C18C19H19119.7°119.9°
C19C20CL1117.8°120.0°
C19C20C21119.5°120.0°
C20C19H19119.7°119.9°
CL1C20C21122.7°120.0°
C20C21O21124.5°120.1°
C20C21C22120.4°119.9°
O21C21C22115.1°120.0°
C21O21HO21109.5°114.0°
C21C22C23119.5°119.8°
C21C22O22119.2°120.1°
C23C22O22121.3°120.0°
C22C23C18120.8°120.0°
C22C23H23119.6°120.0°
C22O22C24108.6°117.0°
O22C24H24109.5°109.5°
O22C24H24A109.4°109.5°
O22C24H24B109.5°109.4°
C18C23H23119.6°120.0°
C4C25C28123.6°120.3°
C25C4H4109.5°109.4°
C25C4H4A109.5°109.3°
C25C28C1119.6°120.3°
N5C26C27127.0°117.2°
C26N5H61114.2°117.6°
N10C27C26124.9°118.7°
C27N10HN10106.5°119.1°
H2C2H2A109.5°109.6°
H4C4H4A109.5°109.4°
H24C24H24A109.5°109.5°
H24C24H24B109.5°109.5°
H24AC24H24B109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O1C1C2C28170.9°179.7°
O1C1C2C3155.2°152.4°
O1C1C28C110.6°0.8°
O1C1C28C25176.9°179.6°
O1C1C2H235.2°32.6°
O1C1C2H2A84.8°87.7°
C1C2C3H2120.0°119.7°
C1C2C3H2A120.0°119.8°
C1C2C3C12178.4°176.0°
C1C2C3C455.1°56.4°
C2C1C28C11169.9°179.5°
C2C1C28C256.3°0.1°
C1C2H2H2A120.0°120.3°
C1C2C3H361.1°63.2°
C2C3C12C4127.4°118.3°
C2C3C12H3117.3°120.8°
C2C3C4H3116.4°119.5°
C2C3C12C1374.0°120.0°
C2C3C12C17107.8°59.8°
C2C3C4C2549.1°60.0°
C3C2C1C2833.9°27.9°
C3C2H2H2A120.0°120.5°
C2C3C4H4169.1°179.9°
C2C3C4H4A70.9°60.1°
C12C3C4H3115.4°120.9°
C3C12C13C17178.2°179.8°
C3C12C13C14177.0°179.9°
C3C12C17C16179.3°179.8°
C12C3C4C25177.3°179.5°
C12C3C2H258.4°64.3°
C12C3C2H2A61.6°56.2°
C12C3C4H462.7°60.4°
C12C3C4H4A57.3°59.5°
C3C12C13H133.0°0.0°
C3C12C17H170.7°0.1°
C3C4C25N5155.0°147.4°
C4C3C12C1353.4°121.7°
C4C3C12C17124.8°58.5°
C3C4C25H4120.0°120.1°
C3C4C25H4A120.0°120.1°
C3C4C25C2821.5°33.5°
C4C3C2H2175.1°176.1°
C4C3C2H2A64.9°63.4°
C3C4H4H4A120.0°119.9°
C25N5C26C6156.6°117.0°
N5C25C28C118.5°1.2°
N5C25C4C28176.5°179.1°
C25N5C26H61180.0°180.0°
C25N5C26C2721.8°64.9°
N5C25C28C1175.8°178.4°
N5C25C4H435.0°27.2°
N5C25C4H4A85.0°92.5°
C26C6C7H6180.0°180.0°
C26C6C7C81.6°0.4°
C6C26C27C90.2°2.3°
C6C26N5C27178.4°178.1°
C6C26C27N10177.7°175.3°
C6C26N5H6123.4°63.0°
C26C6C7H7178.4°179.7°
C6C7C8H7180.0°179.9°
C6C7C8C90.5°1.3°
C7C6C26N5180.0°176.7°
C7C6C26C271.5°1.4°
C6C7C8H8179.5°178.9°
C7C8C9H8180.0°179.9°
C7C8C9C270.8°0.4°
C8C7C6H6178.4°179.7°
C7C8C9H9179.2°179.7°
C8C9C27H9180.0°179.9°
C8C9C27N10179.0°176.2°
C8C9C27C260.9°1.4°
C9C8C7H7179.5°178.8°
C9C27N10C11127.7°113.1°
C9C27C26N5178.5°175.9°
C9C27N10C26178.0°177.6°
C27C9C8H8179.2°179.7°
C9C27N10HN106.1°67.0°
N10C11C28C18115.0°121.2°
N10C11C28H11123.7°121.3°
N10C11C18H11119.3°117.6°
N10C11C18C1998.9°59.1°
N10C11C18C2377.3°121.2°
N10C11C28C2539.6°11.6°
C11N10C27HN10121.6°179.9°
C11N10C27C2650.4°64.5°
N10C11C28C1144.5°168.0°
C28C11C18H11121.4°117.6°
C28C11C18C1920.5°65.7°
C28C11C18C23163.3°114.0°
C11C28C25C4175.6°177.9°
C11C28C25C1175.7°179.5°
C28C11N10C2768.0°64.4°
C28C11N10HN10170.3°115.5°
C12C13C14H13180.0°180.0°
C12C13C14C151.7°0.1°
C13C12C17C161.1°0.4°
C13C12C3H3168.7°0.7°
C12C13C14H14178.3°180.0°
C13C12C17H17178.9°179.7°
C17C12C13C141.1°0.2°
C12C17C16C152.8°0.4°
C12C17C16H17180.0°179.8°
C17C12C3H39.5°179.4°
C17C12C13H13178.8°179.8°
C12C17C16H16177.2°179.7°
C13C14C15H14180.0°179.9°
C13C14C15C160.0°0.1°
C13C14C15H15180.0°180.0°
C14C15C16H15180.0°179.9°
C14C15C16C172.2°0.2°
C15C14C13H13178.3°180.0°
C14C15C16H16177.8°179.9°
C15C16C17H16180.0°179.8°
C16C15C14H14180.0°180.0°
C15C16C17H17177.2°179.7°
C17C16C15H15177.8°179.8°
C11C18C19C23176.2°179.7°
C11C18C19C20178.2°179.9°
C11C18C23C22178.0°179.7°
C18C11C28C2575.4°109.6°
C18C11N10C2749.6°56.8°
C18C11C28C1100.6°70.9°
C18C11N10HN1072.1°123.3°
C11C18C19H191.8°0.0°
C11C18C23H232.0°0.4°
C18C19C20H19180.0°179.9°
C18C19C20CL1179.6°180.0°
C18C19C20C212.1°0.0°
C19C18C23C221.6°0.6°
C19C18C11H11141.8°176.7°
C19C18C23H23178.3°179.9°
C19C20CL1C21178.2°180.0°
C19C20C21O21179.4°180.0°
C19C20C21C221.7°0.0°
C20C19C18C232.1°0.2°
CL1C20C21O211.2°0.0°
CL1C20C21C22179.9°180.0°
CL1C20C19H190.4°0.1°
C20C21O21C22178.9°180.0°
C20C21C22C231.3°0.3°
C20C21C22O22178.8°180.0°
C21C20C19H19177.9°180.0°
C20C21O21HO21180.0°90.0°
O21C21C22C23179.7°179.7°
O21C21C22O220.2°0.1°
C21C22C23O22179.9°179.7°
C21C22O22C24178.0°180.0°
C21C22C23C181.3°0.6°
C22C21O21HO211.1°90.0°
C21C22C23H23178.7°180.0°
C23C22O22C241.9°0.3°
C22C23C18H23180.0°179.4°
O22C22C23C18178.8°179.7°
O22C22C23H231.2°0.4°
C22O22C24H24180.0°60.0°
C22O22C24H24A60.0°180.0°
C22O22C24H24B60.0°60.0°
O22C24H24H24A120.0°120.0°
O22C24H24H24B120.0°120.0°
O22C24H24AH24B120.0°120.0°
C23C18C11H1141.9°3.6°
C23C18C19H19177.9°179.7°
C4C25N5C26176.7°132.4°
C4C25C28C10.1°2.6°
C25C4C3H367.3°59.6°
C25C4H4H4A120.0°119.7°
C4C25N5H613.2°47.7°
C28C25N5C266.9°46.7°
C28C25C4H4141.5°153.6°
C28C25C4H4A98.5°86.6°
C28C25N5H61173.2°133.3°
C25C28C11H11163.3°133.0°
N5C26C27N100.6°6.5°
N5C26C6H60.0°3.4°
N10C27C9H90.9°3.9°
C27N10C11H11168.5°174.3°
C27C26N5H61158.2°115.1°
C27C26C6H6178.5°178.6°
C26C27C9H9179.1°178.6°
C26C27N10HN10172.0°115.4°
C28C1C2H2153.9°147.7°
C28C1C2H2A86.1°92.0°
C1C28C11H1120.7°46.6°
H2C2C3H358.8°56.5°
H2AC2C3H3178.9°177.0°
H3C3C4H452.7°60.5°
H3C3C4H4A172.7°179.6°
H6C6C7H71.6°0.2°
H7C7C8H80.5°1.0°
H8C8C9H90.8°0.2°
HN10N10C11H1146.8°5.9°
H13C13C14H141.7°0.1°
H14C14C15H150.0°0.1°
H15C15C16H162.2°0.0°
H16C16C17H172.8°0.1°
H24C24H24AH24B120.0°120.0°

219869

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